N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-cyclopentyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 640373
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: N1(CC(C(=O)NCCCc2nc(sc2)N)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCCCc1csc(n1)N
• InChI: InChI=1S/C17H26N4O2S/c18-17-20-13(11-24-17)4-3-9-19-16(23)12-7-8-15(22)21(10-12)14-5-1-2-6-14/h11-12,14H,1-10H2,(H2,18,20)(H,19,23)
• InChIKey: ZNMLUEFQEJXXIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-cyclopentyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-cyclopentyl-6-oxopiperidine-3-carboxamide
• 别名: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-cyclopentyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.457111
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0221796
• LogD (pH = 7.4): 1.0836124
• Log P: 1.0844585
• 摩尔折射率: 93.9005 cm^3
• 极化性: 36.02512 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.99
• LOG S: -3.7
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 6